tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

C16H28N2O3 — CID 59739754

IUPACtert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESC[C@H]1C(=O)N2[C@H](CC[C@H]1CN)CC[C@@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-10-11(9-17)5-6-12-7-8-13(18(12)14(10)19)15(20)21-16(2,3)4/h10-13H,5-9,17H2,1-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyBDYJKAVJFVMALJ-YVECIDJPSA-N
MW296.41 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 59739754) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID59739754
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESC[C@H]1C(=O)N2[C@H](CC[C@H]1CN)CC[C@@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-10-11(9-17)5-6-12-7-8-13(18(12)14(10)19)15(20)21-16(2,3)4/h10-13H,5-9,17H2,1-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyBDYJKAVJFVMALJ-YVECIDJPSA-N
XLogP1.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 59739754) is tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is C[C@H]1C(=O)N2[C@H](CC[C@H]1CN)CC[C@@H]2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is BDYJKAVJFVMALJ-YVECIDJPSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-10-11(9-17)5-6-12-7-8-13(18(12)14(10)19)15(20)21-16(2,3)4/h10-13H,5-9,17H2,1-4H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 59739754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).